(3-amino-2,4,6-trimethylphenyl)methyl acetate

C12H17NO2 — CID 10655942

IUPAC(3-amino-2,4,6-trimethylphenyl)methyl acetate
SMILESCC(=O)OCc1c(C)cc(C)c(N)c1C
InChIInChI=1S/C12H17NO2/c1-7-5-8(2)12(13)9(3)11(7)6-15-10(4)14/h5H,6,13H2,1-4H3
InChIKeyXCKUMMIXCCVWSM-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.26
Rot. Bonds2

About (3-amino-2,4,6-trimethylphenyl)methyl acetate

(3-amino-2,4,6-trimethylphenyl)methyl acetate (PubChem CID 10655942) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3-amino-2,4,6-trimethylphenyl)methyl acetate.

Molecular Properties

Compound Name(3-amino-2,4,6-trimethylphenyl)methyl acetate
PubChem CID10655942
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3-amino-2,4,6-trimethylphenyl)methyl acetate
SMILESCC(=O)OCc1c(C)cc(C)c(N)c1C
InChIInChI=1S/C12H17NO2/c1-7-5-8(2)12(13)9(3)11(7)6-15-10(4)14/h5H,6,13H2,1-4H3
InChIKeyXCKUMMIXCCVWSM-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2,4,6-trimethylphenyl)methyl acetate?
The IUPAC name of (3-amino-2,4,6-trimethylphenyl)methyl acetate (CID 10655942) is (3-amino-2,4,6-trimethylphenyl)methyl acetate.
What is the SMILES notation for (3-amino-2,4,6-trimethylphenyl)methyl acetate?
The canonical SMILES for (3-amino-2,4,6-trimethylphenyl)methyl acetate is CC(=O)OCc1c(C)cc(C)c(N)c1C.
What is the InChIKey of (3-amino-2,4,6-trimethylphenyl)methyl acetate?
The InChIKey is XCKUMMIXCCVWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-7-5-8(2)12(13)9(3)11(7)6-15-10(4)14/h5H,6,13H2,1-4H3.
What are the key properties of (3-amino-2,4,6-trimethylphenyl)methyl acetate?
(3-amino-2,4,6-trimethylphenyl)methyl acetate has a molecular weight of 207.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,4,6-trimethylphenyl)methyl acetate is sourced from PubChem (CID 10655942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).